[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

C22H18ClNO3S — CID 7721380

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H18ClNO3S/c23-22-16-8-2-4-10-18(16)28-19(22)11-12-21(26)27-14-20(25)24-13-5-7-15-6-1-3-9-17(15)24/h1-4,6,8-12H,5,7,13-14H2/b12-11+
InChIKeyYOLNUCSGZHZUQS-VAWYXSNFSA-N
MW411.91 g/mol
LogP5.09
Rot. Bonds4

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (PubChem CID 7721380) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
PubChem CID7721380
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1sc2ccccc2c1Cl)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C22H18ClNO3S/c23-22-16-8-2-4-10-18(16)28-19(22)11-12-21(26)27-14-20(25)24-13-5-7-15-6-1-3-9-17(15)24/h1-4,6,8-12H,5,7,13-14H2/b12-11+
InChIKeyYOLNUCSGZHZUQS-VAWYXSNFSA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721414
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721484
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808503
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721445
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3875644
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954487
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 43032018
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
3-chloro-N'-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoyl]-1-benzothiophene-2-carbohydrazide
CID 5120803
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] benzoate
CID 2361400
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3914095
(2-bromophenyl)methyl (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721545

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate (CID 7721380) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is O=C(/C=C/c1sc2ccccc2c1Cl)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
The InChIKey is YOLNUCSGZHZUQS-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c23-22-16-8-2-4-10-18(16)28-19(22)11-12-21(26)27-14-20(25)24-13-5-7-15-6-1-3-9-17(15)24/h1-4,6,8-12H,5,7,13-14H2/b12-11+.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate has a molecular weight of 411.91 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7721380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).